5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole

C23H18F2N4S — CID 175335064

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4n[nH]c(C#Cc5ccsc5)c4c3)c2)C1
InChIInChI=1S/C23H18F2N4S/c24-23(25)6-7-29(15-23)13-17-9-19(12-26-11-17)18-2-4-22-20(10-18)21(27-28-22)3-1-16-5-8-30-14-16/h2,4-5,8-12,14H,6-7,13,15H2,(H,27,28)
InChIKeyKHCRLYBGKQSNAI-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.93
Rot. Bonds3

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole (PubChem CID 175335064) has the molecular formula C23H18F2N4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole
PubChem CID175335064
Molecular FormulaC23H18F2N4S
Molecular Weight420.49 g/mol
Exact Mass420.12
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4n[nH]c(C#Cc5ccsc5)c4c3)c2)C1
InChIInChI=1S/C23H18F2N4S/c24-23(25)6-7-29(15-23)13-17-9-19(12-26-11-17)18-2-4-22-20(10-18)21(27-28-22)3-1-16-5-8-30-14-16/h2,4-5,8-12,14H,6-7,13,15H2,(H,27,28)
InChIKeyKHCRLYBGKQSNAI-UHFFFAOYSA-N
XLogP4.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole (CID 175335064) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole is FC1(F)CCN(Cc2cncc(-c3ccc4n[nH]c(C#Cc5ccsc5)c4c3)c2)C1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole?
The InChIKey is KHCRLYBGKQSNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4S/c24-23(25)6-7-29(15-23)13-17-9-19(12-26-11-17)18-2-4-22-20(10-18)21(27-28-22)3-1-16-5-8-30-14-16/h2,4-5,8-12,14H,6-7,13,15H2,(H,27,28).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole has a molecular weight of 420.49 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole is sourced from PubChem (CID 175335064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).